ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate

C19H23IN2O2 — CID 70899536

IUPACethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(I)ccc31)C1CCC(C2)N1C
InChIInChI=1S/C19H23IN2O2/c1-3-24-18(23)8-9-22-15-6-4-12(20)10-14(15)19-16-7-5-13(21(16)2)11-17(19)22/h4,6,10,13,16H,3,5,7-9,11H2,1-2H3
InChIKeyBMHCIEGFZJVFRM-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.89
Rot. Bonds4

About ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate

ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate (PubChem CID 70899536) has the molecular formula C19H23IN2O2 and a molecular weight of 438.31 g/mol. Its IUPAC name is ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate
PubChem CID70899536
Molecular FormulaC19H23IN2O2
Molecular Weight438.31 g/mol
Exact Mass438.08
IUPAC Nameethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate
SMILESCCOC(=O)CCn1c2c(c3cc(I)ccc31)C1CCC(C2)N1C
InChIInChI=1S/C19H23IN2O2/c1-3-24-18(23)8-9-22-15-6-4-12(20)10-14(15)19-16-7-5-13(21(16)2)11-17(19)22/h4,6,10,13,16H,3,5,7-9,11H2,1-2H3
InChIKeyBMHCIEGFZJVFRM-UHFFFAOYSA-N
XLogP3.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate with MolForge

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Related Compounds

3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanenitrile
CID 59285359
2,2,2-trichloroethyl 3-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-fluoropropanoate
CID 51348327
(1R,12S)-5,15-dimethyl-9-[2-(2-methylpyrimidin-5-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67545479
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213
2-(4-chlorophenyl)-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-ol
CID 59285351
ethyl 3-(2,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-5-yl)propanoate
CID 139738845
5-fluoro-15-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 142759228
9-[2-(4-chlorophenyl)ethyl]-15-methyl-5-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67545513
ethyl 3-(3-aminocarbazol-9-yl)propanoate
CID 12051457
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543713
(1R,12S)-5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylic acid
CID 67544775
2-chloro-N-[1-(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-4-(methylamino)-4-oxobutan-2-yl]-4-fluorobenzamide
CID 51348477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate?
The IUPAC name of ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate (CID 70899536) is ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate?
The canonical SMILES for ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate is CCOC(=O)CCn1c2c(c3cc(I)ccc31)C1CCC(C2)N1C.
What is the InChIKey of ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate?
The InChIKey is BMHCIEGFZJVFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O2/c1-3-24-18(23)8-9-22-15-6-4-12(20)10-14(15)19-16-7-5-13(21(16)2)11-17(19)22/h4,6,10,13,16H,3,5,7-9,11H2,1-2H3.
What are the key properties of ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate?
ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate has a molecular weight of 438.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-iodo-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propanoate is sourced from PubChem (CID 70899536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).